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Cu2AgH4

Alexandria ALEX

Alex-ID: agm007290125 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cu2AgH4
Alex-ID
agm007290125
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
131.61
ų
Cell a
6.4050
Å
Cell b
6.4050
Å
Cell c
6.4050
Å
α angle
134.50
°
β angle
134.50
°
γ angle
66.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2AgH4
Cu
4.00 · 28.6%
Ag
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2022
eV/atom
Formation energy
0.1851
eV/atom
Corrected total energy
-45.6683
eV
Raw total energy
-45.6683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1532_spg9

Decomposition

Cu Ag CuH4

Computed at

2024-08-07 20:29:15.180831

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007290125).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007290125
data_agm007290125
_cell_length_a     6.40500
_cell_length_b     6.40500
_cell_length_c     6.40500
_cell_angle_alpha  134.49594
_cell_angle_beta   134.49594
_cell_angle_gamma  66.31442
_cell_volume       131.60701
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.37500 0.12500 0.75000 1.00000
  Cu2 Cu 0.87500 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.62500 0.25000 1.00000
  Cu4 Cu 0.37500 0.62500 0.75000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13082 0.39993 0.26921 1.00000
  H2 H 0.61918 0.85007 0.23079 1.00000
  H3 H 0.60007 0.86927 0.73089 1.00000
  H4 H 0.13073 0.86161 0.73079 1.00000
  H5 H 0.13839 0.86918 0.26911 1.00000
  H6 H 0.14993 0.38073 0.76911 1.00000
  H7 H 0.61927 0.38839 0.76921 1.00000
  H8 H 0.61161 0.38082 0.23089 1.00000
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